PC-Compounds ::= { { id { id cid 16727383 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, element { o, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 12, 12, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 26, 27 }, aid2 { 14, 21, 11, 14, 32, 11, 18, 34, 6, 8, 10, 12, 14, 8, 9, 13, 28, 15, 16, 11, 29, 13, 30, 31, 17, 33, 19, 35, 20, 21, 22, 23, 20, 36, 37, 26, 24, 38, 25, 39, 27, 40, 27, 41, 42, 43, 44, 45 }, order { double, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45 }, conformers { { x { { 72622, 10, -4 }, { 37436, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 63961, 10, -4 }, { 45961, 10, -4 }, { 55022, 10, -4 }, { 3732, 10, -3 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 55022, 10, -4 }, { 45961, 10, -4 }, { 72622, 10, -4 }, { 37359, 10, -4 }, { 28641, 10, -4 }, { 28718, 10, -4 }, { 89942, 10, -4 }, { 2, 10, 0 }, { 20038, 10, -4 }, { 28757, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 20116, 10, -4 }, { 89942, 10, -4 }, { 55094, 10, -4 }, { 72622, 10, -4 }, { 55094, 10, -4 }, { 40604, 10, -4 }, { 86651, 10, -4 }, { 4274, 10, -3 }, { 95312, 10, -4 }, { 28617, 10, -4 }, { 14619, 10, -4 }, { 14681, 10, -4 }, { 103972, 10, -4 }, { 75912, 10, -4 }, { 103972, 10, -4 }, { 75912, 10, -4 }, { 23236, 10, -4 }, { 14758, 10, -4 }, { 16995, 10, -4 }, { 89942, 10, -4 } }, y { { -30154, 10, -4 }, { 30087, 10, -4 }, { -15154, 10, -4 }, { -154, 10, -4 }, { -5154, 10, -4 }, { -15154, 10, -4 }, { -4946, 10, -4 }, { 193, 10, -4 }, { 87, 10, -4 }, { -154, 10, -4 }, { -5154, 10, -4 }, { -20501, 10, -4 }, { -15362, 10, -4 }, { -20154, 10, -4 }, { 10087, 10, -4 }, { -4879, 10, -4 }, { 15121, 10, -4 }, { 9846, 10, -4 }, { 154, 10, -4 }, { 10154, 10, -4 }, { 25121, 10, -4 }, { 14846, 10, -4 }, { 14846, 10, -4 }, { 24846, 10, -4 }, { 24846, 10, -4 }, { 30154, 10, -4 }, { 29846, 10, -4 }, { 6392, 10, -4 }, { 6046, 10, -4 }, { -267, 10, -2 }, { -18483, 10, -4 }, { -18254, 10, -4 }, { 13167, 10, -4 }, { -3254, 10, -4 }, { -11079, 10, -4 }, { -2925, 10, -4 }, { 13275, 10, -4 }, { 11746, 10, -4 }, { 11746, 10, -4 }, { 27946, 10, -4 }, { 27946, 10, -4 }, { 35511, 10, -4 }, { 33275, 10, -4 }, { 24797, 10, -4 }, { 36046, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 5, 5, 5, 6, 6, 7, 7, 9, 9, 10, 12, 15, 16, 17, 18, 18, 19, 22, 23, 24, 25 }, aid2 { 11, 14, 6, 8, 10, 12, 14, 8, 13, 15, 16, 11, 13, 17, 19, 20, 22, 23, 20, 24, 25, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 593, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 4 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C1000000000000815000001E00100000000C0C81980033C082C000008802A55250008200002502 000888010064C8882032C0959184210868910248C9A71888C08EC0000200001000008000040000 200000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-acetylphenyl)-3-anilino-2H-isoquinolin-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-acetylphenyl)-3-anilino-2H-isoquinolin-1-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-acetylphenyl)-3-anilino-2H-isoquinolin-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-acetylphenyl)-3-anilino-2H-isoquinolin-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-ethanoylphenyl)-3-phenylazanyl-2H-isoquinolin-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "6-(3-acetylphenyl)-3-anilino-isocarbostyril" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C23H18N2O2/c1-15(26)16-6-5-7-17(12-16)18-10-11-21 -19(13-18)14-22(25-23(21)27)24-20-8-3-2-4-9-20/h2-14H,1H3,(H2,24,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "GUHQLBYKFGJDOL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 44, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.136827821" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C23H18N2O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)C(=O)NC(=C3)NC4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "CC(=O)C1=CC=CC(=C1)C2=CC3=C(C=C2)C(=O)NC(=C3)NC4=CC=CC=C4" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 582, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "354.136827821" } }, count { heavy-atom 27, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }